C. Titeca, T.-C. Jagau, F. De Proft, Combining extrapolated electron localization functions and Berlin's binding functions for the prediction of dissociative electron attachment, Invited contribution to the John Perdew Festschrift, J. Chem. Phys. 2024, 160, 064115. doi:10.1063/5.0180011
D. L. Isac, R. Jalba, S-G. Soriga, Y. Zhao, F. Tielens, I. Tranca, M. Isabela-Costinela, Computational investigation of the oxygen reduction reaction on the edges of differently-sized, shaped and terminated graphene nanoclusters, Carbon 2024, 222, 37, 118942. doi: 10.1016/j.carbon.2024.118942
B. Wang, P. Geerlings, S. Liu, F. De Proft, Extending the scopes of conceptual density functional theory with second order analytical methodologies, J. Chem. Theory Comput. 2024, 20 (3), 1169-1184. doi: 10.1021/acs.jctc.3c01184
M. J. G. Sinclair, N. Roig, M. R. Gyton, N. Tsoureas, F. G. N. Cloke, M. Alonso, A. B. Chaplin, T-Shaped Palladium and Platinum {MNO}10 Nitrosyl Complexes. Inorg. Chem. 2024, 63, 4, 1709–1713. doi: 10.1021/acs.inorgchem.3c03434
S. K. Thakur, N. Roig, R. Monreal-Corona, J. Langer, M. Alonso, S. Harder, Similarities and Differences in Benzene Reduction with Ca, Sr, Yb and Sm: Strong Evidence for Tetra-Anionic Benzene. Angew. Chem. Int. Ed. 2024, e202405229. Selected as hot paper. doi: 10.1002/anie.202405229
J. R. Fernández-Gamboa, F. Tielens, Y. A. Zulueta, Impact of Li disorder on the open cell voltage profile of LixTi6O13 anodes: A theoretical study, Mater. Sci. Semicond. Process. 2024, 173, 108144, doi: 10.1016/j.mssp.2024.108144
A. Ugartemendia, I. Casademont-Reig, L. Zhao, Z. Zhang, G.Frenking, J. M. Ugalde, A. Garcia-Lekue, E. Jimenez-Izal, Deciphering the chemical bond of trivalent oxygen atom in oxygen doped graphene, Chem. Sci. 2024, 15, 6151. doi: 10.1039/D4SC00142G
J. T. Muya, P.Geerlings, Theoretical Study on the Regioselectivity of Leapfrog B18 and B30 Boron Sheets in Electrophilic and Nucleophilic Reactions using DFT Based Reactivity Indices, J.Phys.Chem.A 2024, 128, 2295. doi: 10.1021/acs.jpca.3c07753
N. S. Giakoumakis, C. Vos, K. Janssens, J. Vekeman, M. Denayer, F. De Proft, C. Marquez, D. De Vos, Total Revalorization of High Impact Polystyrene (HIPS): Enhancing Styrene Recovery and Upcycling of the Rubber Phase, Green Chem. 2024, 26, 340-352. doi: 10.1039/D3GC02407E
M. Alonso, T. Bettens, J. Eeckhoudt, P. Geerlings, F. De Proft, Wandering through Quantum-Mechanochemistry: from Concepts to Reactivity and Switches. Invited contribution to the Themed collection “Fundamental Basis of Mechanochemical Reactivity”, Phys. Chem. Chem. Phys. 2024, 26, 21-35. doi: 10.1039/D3CP04907H
B. De Tobel, T. A. Hamlin, C. Fonseca Guerra, S. Harder, F. De Proft, M. Alonso, Role of Alkaline-Earth Metal in Catalysed Imine Hydrogenations, Polyhedron 2024, 248, 116751. doi: 10.1016/j.poly.2023.116751
F. De Proft, P. W. Ayers, S. Liu, A. Toro-Labbé, U. Sarkar, Foreword for the Festschrift on the Occasion of the 65th birthday of Professor Pratim Kumar Chattaraj, Theo. Chem. Acc. 2024, 143, 18. doi: 10.1007/s00214-024-03090-4
P. Geerlings, C. Van Alsenoy, F. De Proft, The Linear Response Function as a Descriptor of Non-covalent Interactions: Hydrogen and Halogen Bonds, Theo. Chem. Acc. 2024, 143, 3. doi: 10.1007/s00214-023-03075-9
A. Moussadik, D. Mazkad, N. Lazar, A. Benzaouak, Y. Abrouki, M. Kacimi, M. Halim, F. Tielens, A. El Hamidi, Self-grown Ag2O nanoparticles on Ag-NASICON material for efficient visible light photocatalysis, Opt. Mat. 2024, 148, 114803, doi: 10.1016/j.optmat.2023.114803
L. Leyva-Parra, I. Casademont-Reig, R. Pino-Rios, L. Ruiz, M. Alonso, W. Tiznado, New perspectives on delocalization pathways in aromatic molecular chameleons, ChemPhysChem 2024, e202400271. doi: 10.1002/cphc.202400271. Invited contribution to the “Frontiers in Chemical Bonding and Aromaticity” special collection.
L. Leyva-Parra, R. Pino-Rios, D. Inostroza, M. Solà, M. Alonso, W. Tiznado, Aromaticity and magnetic behavior in benzenoids: unraveling ring current combinations, Chem. Eur. J. 2024, 30, e202302415. doi:10.1002/chem.202302415